CID 174114002

C52H43BN3O — CID 174114002

IUPAC—
SMILESCc1ccc(Nc2cc3c(cc2-c2cc(N4c5ccccc5C5(C)CCCCC45C)c4c5ccccc5n5c4c2[B]c2cc(C)ccc2-5)oc2ccccc23)cc1
InChIInChI=1S/C52H43BN3O/c1-31-19-22-33(23-20-31)54-41-28-37-34-13-6-10-18-46(34)57-47(37)30-36(41)38-29-45(56-43-17-9-7-15-39(43)51(3)25-11-12-26-52(51,56)4)48-35-14-5-8-16-42(35)55-44-24-21-32(2)27-40(44)53-49(38)50(48)55/h5-10,13-24,27-30,54H,11-12,25-26H2,1-4H3
InChIKeyBJSCWQMHLZMRCW-UHFFFAOYSA-N
MW736.75 g/mol
LogP12.42
Rot. Bonds4

About CID 174114002

CID 174114002 (PubChem CID 174114002) has the molecular formula C52H43BN3O and a molecular weight of 736.75 g/mol.

Molecular Properties

Compound NameCID 174114002
PubChem CID174114002
Molecular FormulaC52H43BN3O
Molecular Weight736.75 g/mol
Exact Mass736.35
IUPAC Name—
SMILESCc1ccc(Nc2cc3c(cc2-c2cc(N4c5ccccc5C5(C)CCCCC45C)c4c5ccccc5n5c4c2[B]c2cc(C)ccc2-5)oc2ccccc23)cc1
InChIInChI=1S/C52H43BN3O/c1-31-19-22-33(23-20-31)54-41-28-37-34-13-6-10-18-46(34)57-47(37)30-36(41)38-29-45(56-43-17-9-7-15-39(43)51(3)25-11-12-26-52(51,56)4)48-35-14-5-8-16-42(35)55-44-24-21-32(2)27-40(44)53-49(38)50(48)55/h5-10,13-24,27-30,54H,11-12,25-26H2,1-4H3
InChIKeyBJSCWQMHLZMRCW-UHFFFAOYSA-N
XLogP12.42
TPSA33.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.75
LogP ≤ 512.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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CID 174114204
CID 174114204
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CID 174114184
CID 174114461
CID 174114461
CID 174114373
CID 174114373
CID 174113746
CID 174113746
CID 174114150
CID 174114150
CID 174114295
CID 174114295
CID 174131617
CID 174131617
CID 174122455
CID 174122455
CID 174127687
CID 174127687
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CID 174119886

Frequently Asked Questions

What is the IUPAC name of CID 174114002?
The IUPAC name of CID 174114002 (CID 174114002) is not available.
What is the SMILES notation for CID 174114002?
The canonical SMILES for CID 174114002 is Cc1ccc(Nc2cc3c(cc2-c2cc(N4c5ccccc5C5(C)CCCCC45C)c4c5ccccc5n5c4c2[B]c2cc(C)ccc2-5)oc2ccccc23)cc1.
What is the InChIKey of CID 174114002?
The InChIKey is BJSCWQMHLZMRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H43BN3O/c1-31-19-22-33(23-20-31)54-41-28-37-34-13-6-10-18-46(34)57-47(37)30-36(41)38-29-45(56-43-17-9-7-15-39(43)51(3)25-11-12-26-52(51,56)4)48-35-14-5-8-16-42(35)55-44-24-21-32(2)27-40(44)53-49(38)50(48)55/h5-10,13-24,27-30,54H,11-12,25-26H2,1-4H3.
What are the key properties of CID 174114002?
CID 174114002 has a molecular weight of 736.75 g/mol, XLogP of 12.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174114002 is sourced from PubChem (CID 174114002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).